LAMMPS (8 Mar 2018)
  using 1 OpenMP thread(s) per MPI task
# REAX potential for Nitroamines system
# .....

units		real

atom_style	charge
read_data	data.AB
  orthogonal box = (0 0 0) to (25 25 25)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  104 atoms

pair_style	reax/c lmp_control
pair_coeff	* * ffield.reax.AB H B N
Reading potential file ffield.reax.AB with DATE: 2011-02-18

neighbor	2 bin
neigh_modify	every 10 delay 0 check no

fix		1 all nve
fix             2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix             3 all temp/berendsen 500.0 500.0 100.0

timestep	0.25

#dump		1 all atom 30 dump.reax.ab

run		3000
Neighbor list info ...
  update every 10 steps, delay 0 steps, check no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 5 5 5
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reax/c, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: half/ghost/bin/3d/newtoff
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off, ghost
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 19.3 | 19.3 | 19.3 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -8505.1816            0   -8505.1816   -673.36566 
    3000    478.18595   -8398.4168            0   -8251.6025    1452.6935 
Loop time of 14.3573 on 1 procs for 3000 steps with 104 atoms

Performance: 4.513 ns/day, 5.318 hours/ns, 208.952 timesteps/s
96.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.709     | 12.709     | 12.709     |   0.0 | 88.52
Neigh   | 0.36804    | 0.36804    | 0.36804    |   0.0 |  2.56
Comm    | 0.022419   | 0.022419   | 0.022419   |   0.0 |  0.16
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 1.2513     | 1.2513     | 1.2513     |   0.0 |  8.72
Other   |            | 0.006263   |            |       |  0.04

Nlocal:    104 ave 104 max 104 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    694 ave 694 max 694 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    2866 ave 2866 max 2866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2866
Ave neighs/atom = 27.5577
Neighbor list builds = 300
Dangerous builds not checked

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:14
